GENERAL INFO

Title: 000132892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 I 1 N 5 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -746.417505725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5219 4.8791 -0.9634 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3794 -113.9451 -110.8871 -3.5890 2.7394 0.7576

JOB |

Energies

Energy Value Units
SCF Done: -746.417490101 Eh
Zero-point correction 0.193212 Eh
Thermal correction to Energy 0.209667 Eh
Thermal correction to Enthalpy 0.210611 Eh
Thermal correction to Gibbs Free Energy 0.145597 Eh
Sum of electronic and zero-point Energies -746.224278 Eh
Sum of electronic and thermal Energies -746.207824 Eh
Sum of electronic and thermal Enthalpies -746.206879 Eh
Sum of electronic and thermal Free Energies -746.271893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7660 3.2419 -2.6159 5.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4436 -106.3098 -113.8958 -1.0199 1.1872 0.1072

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